CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-232.074354
Energy at 298.15K	-232.082646
HF Energy	-231.082225
Nuclear repulsion energy	177.320587

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3046	5.81
2	A'	3184	3023	14.77
3	A'	3109	2952	18.38
4	A'	3097	2940	6.90
5	A'	3084	2928	11.28
6	A'	1783	1692	96.06
7	A'	1527	1449	8.19
8	A'	1491	1415	20.67
9	A'	1473	1399	4.51
10	A'	1430	1357	5.79
11	A'	1408	1337	60.98
12	A'	1383	1313	8.15
13	A'	1212	1150	55.05
14	A'	1128	1071	0.51
15	A'	1026	974	4.08
16	A'	958	910	6.96
17	A'	787	747	3.44
18	A'	597	567	8.62
19	A'	406	386	3.89
20	A'	253	240	4.76
21	A"	3186	3025	15.11
22	A"	3164	3004	5.70
23	A"	3111	2954	5.31
24	A"	1522	1445	8.10
25	A"	1505	1429	9.76
26	A"	1300	1235	0.06
27	A"	1140	1082	0.04
28	A"	960	911	2.80
29	A"	761	722	2.35
30	A"	483	458	0.03
31	A"	230	219	0.17
32	A"	113	107	0.08
33	A"	17	16	0.05

Unscaled Zero Point Vibrational Energy (zpe) 25017.1 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 23751.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVTZ

A	B	C
0.32082	0.12250	0.09315

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.056	1.620	0.000
C2	0.000	0.546	0.000
C3	0.512	-0.872	0.000
C4	-0.599	-1.897	0.000
O5	-1.182	0.803	0.000
H6	0.583	2.593	0.000
H7	1.692	1.519	0.875
H8	1.692	1.519	-0.875
H9	-0.190	-2.902	0.000
H10	-1.228	-1.778	0.874
H11	-1.228	-1.778	-0.874
H12	1.159	-0.991	-0.868
H13	1.159	-0.991	0.868

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5062	2.5512	3.8871	2.3817	1.0819	1.0863	1.0863	4.6905	4.1866	4.1866	2.7536	2.7536
C2	1.5062		1.5079	2.5156	1.2092	2.1288	2.1385	2.1385	3.4532	2.7700	2.7700	2.1115	2.1115
C3	2.5512	1.5079		1.5112	2.3824	3.4665	2.8060	2.8060	2.1474	2.1475	2.1475	1.0888	1.0888
C4	3.8871	2.5156	1.5112		2.7629	4.6436	4.2047	4.2047	1.0847	1.0837	1.0837	2.1593	2.1593
O5	2.3817	1.2092	2.3824	2.7629		2.5135	3.0875	3.0875	3.8357	2.7257	2.7257	3.0741	3.0741
H6	1.0819	2.1288	3.4665	4.6436	2.5135		1.7747	1.7747	5.5494	4.8118	4.8118	3.7326	3.7326
H7	1.0863	2.1385	2.8060	4.2047	3.0875	1.7747		1.7496	4.8833	4.4037	4.7383	3.1014	2.5656
H8	1.0863	2.1385	2.8060	4.2047	3.0875	1.7747	1.7496		4.8833	4.7383	4.4037	2.5656	3.1014
H9	4.6905	3.4532	2.1474	1.0847	3.8357	5.5494	4.8833	4.8833		1.7623	1.7623	2.4946	2.4946
H10	4.1866	2.7700	2.1475	1.0837	2.7257	4.8118	4.4037	4.7383	1.7623		1.7481	3.0578	2.5133
H11	4.1866	2.7700	2.1475	1.0837	2.7257	4.8118	4.7383	4.4037	1.7623	1.7481		2.5133	3.0578
H12	2.7536	2.1115	1.0888	2.1593	3.0741	3.7326	3.1014	2.5656	2.4946	3.0578	2.5133		1.7353
H13	2.7536	2.1115	1.0888	2.1593	3.0741	3.7326	2.5656	3.1014	2.4946	2.5133	3.0578	1.7353

picture of 2-Butanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.651	C1	C2	O5	122.216
C2	C1	H6	109.589	C2	C1	H7	110.099
C2	C1	H8	110.099	C2	C3	C4	112.860
C2	C3	H12	107.713	C2	C3	H13	107.713
C3	C2	O5	122.133	C3	C4	H9	110.558
C3	C4	H10	110.620	C3	C4	H11	110.620
C4	C3	H12	111.265	C4	C3	H13	111.265
H6	C1	H7	109.874	H6	C1	H8	109.874
H7	C1	H8	107.278	H9	C4	H10	108.723
H9	C4	H11	108.723	H10	C4	H11	107.511
H12	C3	H13	105.675

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-232.074354
Energy at 298.15K	-232.082646
Nuclear repulsion energy	177.324797

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3046	5.80
2	A	3187	3026	15.07
3	A	3184	3023	14.70
4	A	3164	3004	5.74
5	A	3111	2954	5.35
6	A	3109	2952	18.42
7	A	3096	2940	6.88
8	A	3084	2928	11.34
9	A	1783	1693	95.97
10	A	1527	1449	8.21
11	A	1522	1445	8.10
12	A	1505	1429	9.75
13	A	1491	1415	20.69
14	A	1473	1399	4.57
15	A	1430	1357	5.78
16	A	1408	1337	61.05
17	A	1383	1313	8.09
18	A	1300	1235	0.06
19	A	1212	1151	55.00
20	A	1140	1082	0.04
21	A	1128	1071	0.50
22	A	1026	974	4.07
23	A	960	911	2.79
24	A	958	910	6.94
25	A	787	747	3.43
26	A	761	722	2.35
27	A	597	567	8.66
28	A	482	458	0.03
29	A	406	386	3.90
30	A	253	240	4.76
31	A	230	218	0.18
32	A	113	107	0.08
33	A	18	17	0.05

Unscaled Zero Point Vibrational Energy (zpe) 25017.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 23751.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVTZ

A	B	C
0.32097	0.12248	0.09315

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.870	-0.494	0.000
C2	0.520	0.165	-0.000
C3	-0.670	-0.757	-0.000
C4	-1.992	-0.024	0.000
O5	0.396	1.373	-0.000
H6	2.649	0.256	-0.000
H7	1.972	-1.131	0.874
H8	1.972	-1.132	-0.874
H9	-2.821	-0.723	-0.000
H10	-2.075	0.613	0.873
H11	-2.075	0.613	-0.872
H12	-0.579	-1.411	-0.866
H13	-0.578	-1.411	0.866

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5023	2.5538	3.8904	2.3795	1.0817	1.0864	1.0864	4.6966	4.1893	4.1893	2.7542	2.7540
C2	1.5023		1.5061	2.5194	1.2145	2.1302	2.1335	2.1336	3.4576	2.7745	2.7743	2.1077	2.1075
C3	2.5538	1.5061		1.5112	2.3824	3.4701	2.8078	2.8077	2.1510	2.1474	2.1475	1.0891	1.0891
C4	3.8904	2.5194	1.5112		2.7669	4.6490	4.2070	4.2071	1.0845	1.0838	1.0838	2.1611	2.1610
O5	2.3795	1.2145	2.3824	2.7669		2.5145	3.0856	3.0859	3.8400	2.7288	2.7283	3.0744	3.0742
H6	1.0817	2.1302	3.4701	4.6490	2.5145		1.7745	1.7746	5.5567	4.8168	4.8166	3.7343	3.7341
H7	1.0864	2.1335	2.8078	4.2070	3.0856	1.7745		1.7482	4.8888	4.4063	4.7400	3.1002	2.5652
H8	1.0864	2.1336	2.8077	4.2071	3.0859	1.7746	1.7482		4.8887	4.7402	4.4067	2.5654	3.0998
H9	4.6966	3.4576	2.1510	1.0845	3.8400	5.5567	4.8888	4.8887		1.7619	1.7619	2.5002	2.5004
H10	4.1893	2.7745	2.1474	1.0838	2.7288	4.8168	4.4063	4.7402	1.7619		1.7454	3.0592	2.5165
H11	4.1893	2.7743	2.1475	1.0838	2.7283	4.8166	4.7400	4.4067	1.7619	1.7454		2.5170	3.0591
H12	2.7542	2.1077	1.0891	2.1611	3.0744	3.7343	3.1002	2.5654	2.5002	3.0592	2.5170		1.7326
H13	2.7540	2.1075	1.0891	2.1610	3.0742	3.7341	2.5652	3.0998	2.5004	2.5165	3.0591	1.7326

picture of 2-Butanone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.180	C1	C2	O5	121.935
C2	C1	H6	109.985	C2	C1	H7	109.968
C2	C1	H8	109.976	C2	C3	C4	113.231
C2	C3	H12	107.524	C2	C3	H13	107.509
C3	C2	O5	121.886	C3	C4	H9	110.859
C3	C4	H10	110.611	C3	C4	H11	110.613
C4	C3	H12	111.390	C4	C3	H13	111.382
H6	C1	H7	109.859	H6	C1	H8	109.866
H7	C1	H8	107.143	H9	C4	H10	108.695
H9	C4	H11	108.695	H10	C4	H11	107.266
H12	C3	H13	105.393

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COCH₂CH₃ (2-Butanone)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3COCH2CH3 (2-Butanone)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃COCH₂CH₃ (2-Butanone)